FMO DATABASE

FMODB ID: K2383

Calculation Name: 3CB4-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CB4

Chain ID: D

ChEMBL ID:

UniProt ID: P60785

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	529
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10176159.328539
FMO2-HF: Nuclear repulsion	9969706.663155
FMO2-HF: Total energy	-206452.665384
FMO2-MP2: Total energy	-207051.609558

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.151	-13.83	18.805	-8.843	-20.282	-0.067

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	3	ASN	0	-0.019	0.004	3.136	-2.306	0.438	-0.007	-1.254	-1.483	0.001
4	D	4	ILE	0	-0.026	0.004	2.121	-1.350	-0.288	2.959	-1.808	-2.212	-0.005
5	D	5	ARG	1	0.851	0.913	4.701	1.536	1.587	-0.001	-0.007	-0.043	0.000
6	D	6	ASN	0	-0.022	-0.015	5.802	0.601	0.601	0.000	0.000	0.000	0.000
7	D	7	PHE	0	0.010	0.012	9.474	0.086	0.086	0.000	0.000	0.000	0.000
8	D	8	SER	0	0.094	0.030	13.160	0.057	0.057	0.000	0.000	0.000	0.000
9	D	9	ILE	0	-0.049	-0.019	16.632	0.031	0.031	0.000	0.000	0.000	0.000
10	D	10	ILE	0	0.044	0.029	19.932	0.024	0.024	0.000	0.000	0.000	0.000
11	D	11	ALA	0	0.001	-0.007	23.167	0.020	0.020	0.000	0.000	0.000	0.000
12	D	12	HIS	0	0.020	0.003	26.248	-0.005	-0.005	0.000	0.000	0.000	0.000
13	D	13	ILE	0	-0.014	0.029	29.789	0.002	0.002	0.000	0.000	0.000	0.000
14	D	14	ASP	-1	-0.823	-0.945	29.165	-0.254	-0.254	0.000	0.000	0.000	0.000
15	D	15	HIS	0	0.031	-0.005	31.000	0.009	0.009	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.030	-0.018	34.359	0.002	0.002	0.000	0.000	0.000	0.000
17	D	17	LYS	1	0.773	0.874	31.432	0.206	0.206	0.000	0.000	0.000	0.000
18	D	18	SER	0	0.014	-0.007	28.037	0.005	0.005	0.000	0.000	0.000	0.000
19	D	19	THR	0	0.116	0.084	25.684	-0.007	-0.007	0.000	0.000	0.000	0.000
20	D	20	LEU	0	-0.035	-0.030	21.492	0.007	0.007	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.055	0.031	20.758	-0.032	-0.032	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.875	-0.945	21.190	-0.358	-0.358	0.000	0.000	0.000	0.000
23	D	23	ARG	1	0.772	0.854	23.559	0.295	0.295	0.000	0.000	0.000	0.000
24	D	24	ILE	0	0.018	0.014	17.131	0.018	0.018	0.000	0.000	0.000	0.000
25	D	25	ILE	0	0.027	0.009	19.237	0.005	0.005	0.000	0.000	0.000	0.000
26	D	26	GLN	0	-0.089	-0.043	20.262	0.010	0.010	0.000	0.000	0.000	0.000
27	D	27	ILE	0	-0.053	-0.004	19.461	0.030	0.030	0.000	0.000	0.000	0.000
28	D	28	CYS	0	-0.024	0.001	16.360	-0.018	-0.018	0.000	0.000	0.000	0.000
29	D	29	GLY	0	-0.007	0.002	17.155	0.033	0.033	0.000	0.000	0.000	0.000
30	D	30	GLY	0	-0.052	-0.012	18.689	0.041	0.041	0.000	0.000	0.000	0.000
31	D	57	GLN	0	0.030	0.006	20.114	-0.025	-0.025	0.000	0.000	0.000	0.000
32	D	58	SER	0	-0.023	-0.010	15.671	-0.073	-0.073	0.000	0.000	0.000	0.000
33	D	59	VAL	0	-0.036	-0.016	15.657	0.080	0.080	0.000	0.000	0.000	0.000
34	D	60	THR	0	-0.009	-0.013	10.448	-0.077	-0.077	0.000	0.000	0.000	0.000
35	D	61	LEU	0	-0.078	-0.046	12.156	0.161	0.161	0.000	0.000	0.000	0.000
36	D	62	ASP	-1	-0.909	-0.938	10.527	-0.744	-0.744	0.000	0.000	0.000	0.000
37	D	63	TYR	0	-0.003	-0.036	11.697	0.079	0.079	0.000	0.000	0.000	0.000
38	D	64	LYS	1	0.878	0.947	12.409	0.001	0.001	0.000	0.000	0.000	0.000
39	D	65	ALA	0	0.063	0.038	13.728	-0.015	-0.015	0.000	0.000	0.000	0.000
40	D	66	SER	0	-0.082	-0.047	15.341	0.080	0.080	0.000	0.000	0.000	0.000
41	D	67	ASP	-1	-0.812	-0.880	12.848	0.037	0.037	0.000	0.000	0.000	0.000
42	D	68	GLY	0	-0.061	-0.024	15.918	0.072	0.072	0.000	0.000	0.000	0.000
43	D	69	GLU	-1	-0.985	-1.001	9.413	0.701	0.701	0.000	0.000	0.000	0.000
44	D	70	THR	0	-0.076	-0.049	9.755	-0.111	-0.111	0.000	0.000	0.000	0.000
45	D	71	TYR	0	-0.052	-0.045	7.686	0.034	0.034	0.000	0.000	0.000	0.000
46	D	72	GLN	0	-0.001	0.006	5.994	-0.435	-0.435	0.000	0.000	0.000	0.000
47	D	73	LEU	0	-0.002	-0.018	7.487	-0.485	-0.485	0.000	0.000	0.000	0.000
48	D	74	ASN	0	-0.035	-0.001	7.265	0.555	0.555	0.000	0.000	0.000	0.000
49	D	75	PHE	0	0.016	0.009	10.643	-0.103	-0.103	0.000	0.000	0.000	0.000
50	D	76	ILE	0	-0.020	-0.017	12.372	0.055	0.055	0.000	0.000	0.000	0.000
51	D	77	ASP	-1	-0.906	-0.962	16.427	-0.471	-0.471	0.000	0.000	0.000	0.000
52	D	78	THR	0	-0.048	-0.031	19.493	-0.048	-0.048	0.000	0.000	0.000	0.000
53	D	79	PRO	0	0.007	0.018	21.665	0.035	0.035	0.000	0.000	0.000	0.000
54	D	80	GLY	0	0.065	0.035	24.821	-0.012	-0.012	0.000	0.000	0.000	0.000
55	D	81	HIS	0	-0.010	-0.037	26.982	0.022	0.022	0.000	0.000	0.000	0.000
56	D	82	VAL	0	0.019	0.023	27.591	-0.021	-0.021	0.000	0.000	0.000	0.000
57	D	83	ASP	-1	-0.790	-0.898	29.072	-0.224	-0.224	0.000	0.000	0.000	0.000
58	D	84	PHE	0	-0.028	-0.022	25.430	0.004	0.004	0.000	0.000	0.000	0.000
59	D	85	SER	0	0.005	0.004	24.562	-0.044	-0.044	0.000	0.000	0.000	0.000
60	D	86	TYR	0	-0.051	-0.036	20.830	-0.039	-0.039	0.000	0.000	0.000	0.000
61	D	87	GLU	-1	-0.867	-0.932	21.106	-0.428	-0.428	0.000	0.000	0.000	0.000
62	D	88	VAL	0	0.049	0.038	19.881	-0.063	-0.063	0.000	0.000	0.000	0.000
63	D	89	SER	0	-0.016	-0.026	18.906	-0.065	-0.065	0.000	0.000	0.000	0.000
64	D	90	ARG	1	0.840	0.921	15.848	0.558	0.558	0.000	0.000	0.000	0.000
65	D	91	SER	0	0.063	0.019	15.041	-0.120	-0.120	0.000	0.000	0.000	0.000
66	D	92	LEU	0	0.019	0.016	14.549	-0.125	-0.125	0.000	0.000	0.000	0.000
67	D	93	ALA	0	-0.008	0.011	13.190	-0.110	-0.110	0.000	0.000	0.000	0.000
68	D	94	ALA	0	-0.060	-0.035	10.292	-0.223	-0.223	0.000	0.000	0.000	0.000
69	D	95	CYS	0	-0.101	-0.026	9.175	-0.406	-0.406	0.000	0.000	0.000	0.000
70	D	96	GLU	-1	-0.731	-0.879	7.042	-3.486	-3.486	0.000	0.000	0.000	0.000
71	D	97	GLY	0	0.044	0.009	10.222	0.192	0.192	0.000	0.000	0.000	0.000
72	D	98	ALA	0	-0.033	-0.021	13.608	-0.053	-0.053	0.000	0.000	0.000	0.000
73	D	99	LEU	0	-0.029	-0.002	16.703	0.053	0.053	0.000	0.000	0.000	0.000
74	D	100	LEU	0	0.035	0.023	19.462	0.012	0.012	0.000	0.000	0.000	0.000
75	D	101	VAL	0	-0.052	-0.032	22.549	0.029	0.029	0.000	0.000	0.000	0.000
76	D	102	VAL	0	0.019	0.006	25.011	0.011	0.011	0.000	0.000	0.000	0.000
77	D	103	ASP	-1	-0.897	-0.948	28.682	-0.203	-0.203	0.000	0.000	0.000	0.000
78	D	104	ALA	0	0.056	0.008	31.595	0.006	0.006	0.000	0.000	0.000	0.000
79	D	105	GLY	0	-0.015	0.007	33.356	0.012	0.012	0.000	0.000	0.000	0.000
80	D	106	GLN	0	-0.091	-0.040	34.569	0.015	0.015	0.000	0.000	0.000	0.000
81	D	107	GLY	0	0.056	0.039	33.739	0.010	0.010	0.000	0.000	0.000	0.000
82	D	108	VAL	0	-0.030	-0.010	29.569	-0.013	-0.013	0.000	0.000	0.000	0.000
83	D	109	GLU	-1	-0.946	-0.972	31.846	-0.204	-0.204	0.000	0.000	0.000	0.000
84	D	110	ALA	0	-0.001	-0.030	31.293	-0.018	-0.018	0.000	0.000	0.000	0.000
85	D	111	GLN	0	0.056	0.037	29.998	-0.005	-0.005	0.000	0.000	0.000	0.000
86	D	112	THR	0	-0.070	-0.033	27.012	-0.022	-0.022	0.000	0.000	0.000	0.000
87	D	113	LEU	0	0.013	0.010	26.387	-0.020	-0.020	0.000	0.000	0.000	0.000
88	D	114	ALA	0	0.057	0.048	26.572	-0.019	-0.019	0.000	0.000	0.000	0.000
89	D	115	ASN	0	-0.018	-0.024	22.880	-0.026	-0.026	0.000	0.000	0.000	0.000
90	D	116	CYS	0	0.021	0.023	22.041	-0.050	-0.050	0.000	0.000	0.000	0.000
91	D	117	TYR	0	0.011	-0.007	22.612	-0.011	-0.011	0.000	0.000	0.000	0.000
92	D	118	THR	0	0.001	-0.015	21.639	-0.024	-0.024	0.000	0.000	0.000	0.000
93	D	119	ALA	0	-0.065	-0.033	18.607	-0.036	-0.036	0.000	0.000	0.000	0.000
94	D	120	MET	0	-0.011	0.004	17.898	-0.044	-0.044	0.000	0.000	0.000	0.000
95	D	121	GLU	-1	-0.992	-0.993	19.608	-0.345	-0.345	0.000	0.000	0.000	0.000
96	D	122	MET	0	-0.142	-0.059	14.814	0.004	0.004	0.000	0.000	0.000	0.000
97	D	123	ASP	-1	-0.896	-0.952	14.430	-0.556	-0.556	0.000	0.000	0.000	0.000
98	D	124	LEU	0	-0.090	-0.027	12.532	-0.164	-0.164	0.000	0.000	0.000	0.000
99	D	125	GLU	-1	-0.922	-0.965	13.916	-0.485	-0.485	0.000	0.000	0.000	0.000
100	D	126	VAL	0	-0.019	-0.003	15.776	-0.050	-0.050	0.000	0.000	0.000	0.000
101	D	127	VAL	0	0.029	0.004	16.815	0.054	0.054	0.000	0.000	0.000	0.000
102	D	128	PRO	0	0.001	0.014	19.883	0.000	0.000	0.000	0.000	0.000	0.000
103	D	129	VAL	0	-0.024	-0.023	21.493	0.014	0.014	0.000	0.000	0.000	0.000
104	D	130	LEU	0	0.025	0.022	24.475	0.011	0.011	0.000	0.000	0.000	0.000
105	D	131	ASN	0	0.091	0.026	27.064	0.015	0.015	0.000	0.000	0.000	0.000
106	D	132	LYN	0	-0.093	-0.024	28.805	0.017	0.017	0.000	0.000	0.000	0.000
107	D	133	ILE	0	0.079	0.021	31.064	0.013	0.013	0.000	0.000	0.000	0.000
108	D	134	ASP	-1	-0.856	-0.901	33.487	-0.151	-0.151	0.000	0.000	0.000	0.000
109	D	135	LEU	0	-0.091	-0.041	35.305	0.013	0.013	0.000	0.000	0.000	0.000
110	D	136	PRO	0	-0.010	-0.019	37.841	0.001	0.001	0.000	0.000	0.000	0.000
111	D	137	ALA	0	-0.033	-0.017	40.035	0.005	0.005	0.000	0.000	0.000	0.000
112	D	138	ALA	0	-0.014	0.013	35.624	-0.005	-0.005	0.000	0.000	0.000	0.000
113	D	139	ASP	-1	-0.888	-0.969	36.429	-0.131	-0.131	0.000	0.000	0.000	0.000
114	D	140	PRO	0	0.004	-0.013	33.062	-0.008	-0.008	0.000	0.000	0.000	0.000
115	D	141	GLU	-1	-0.872	-0.944	33.649	-0.153	-0.153	0.000	0.000	0.000	0.000
116	D	142	ARG	1	0.915	0.993	35.854	0.155	0.155	0.000	0.000	0.000	0.000
117	D	143	VAL	0	0.020	0.004	31.431	-0.005	-0.005	0.000	0.000	0.000	0.000
118	D	144	ALA	0	-0.013	-0.012	30.972	-0.014	-0.014	0.000	0.000	0.000	0.000
119	D	145	GLU	-1	-0.915	-0.953	31.666	-0.148	-0.148	0.000	0.000	0.000	0.000
120	D	146	GLU	-1	-0.912	-0.958	33.813	-0.191	-0.191	0.000	0.000	0.000	0.000
121	D	147	ILE	0	-0.066	-0.031	27.107	-0.009	-0.009	0.000	0.000	0.000	0.000
122	D	148	GLU	-1	-0.870	-0.942	29.211	-0.212	-0.212	0.000	0.000	0.000	0.000
123	D	149	ASP	-1	-0.929	-0.967	30.595	-0.161	-0.161	0.000	0.000	0.000	0.000
124	D	150	ILE	0	-0.144	-0.081	31.563	0.005	0.005	0.000	0.000	0.000	0.000
125	D	151	VAL	0	-0.039	-0.026	25.461	-0.004	-0.004	0.000	0.000	0.000	0.000
126	D	152	GLY	0	-0.010	0.021	27.368	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	153	ILE	0	-0.031	-0.028	22.857	-0.013	-0.013	0.000	0.000	0.000	0.000
128	D	154	ASP	-1	-0.913	-0.961	24.357	-0.215	-0.215	0.000	0.000	0.000	0.000
129	D	155	ALA	0	0.023	0.005	25.130	-0.025	-0.025	0.000	0.000	0.000	0.000
130	D	156	THR	0	-0.023	-0.012	27.543	0.006	0.006	0.000	0.000	0.000	0.000
131	D	157	ASP	-1	-0.941	-0.963	24.605	-0.201	-0.201	0.000	0.000	0.000	0.000
132	D	158	ALA	0	-0.013	0.011	24.835	-0.017	-0.017	0.000	0.000	0.000	0.000
133	D	159	VAL	0	-0.011	0.002	21.880	0.026	0.026	0.000	0.000	0.000	0.000
134	D	160	ARG	1	0.906	0.953	25.117	0.170	0.170	0.000	0.000	0.000	0.000
135	D	161	CYS	0	-0.026	-0.002	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	162	SER	0	-0.039	-0.020	27.862	0.002	0.002	0.000	0.000	0.000	0.000
137	D	163	ALA	0	0.056	0.016	28.919	-0.011	-0.011	0.000	0.000	0.000	0.000
138	D	164	LYS	1	0.884	0.955	30.357	0.148	0.148	0.000	0.000	0.000	0.000
139	D	165	THR	0	-0.015	-0.027	31.641	0.001	0.001	0.000	0.000	0.000	0.000
140	D	166	GLY	0	0.028	0.024	27.434	0.001	0.001	0.000	0.000	0.000	0.000
141	D	167	VAL	0	-0.008	-0.009	26.159	-0.013	-0.013	0.000	0.000	0.000	0.000
142	D	168	GLY	0	0.087	0.031	25.424	-0.006	-0.006	0.000	0.000	0.000	0.000
143	D	169	VAL	0	0.003	-0.006	21.516	-0.021	-0.021	0.000	0.000	0.000	0.000
144	D	170	GLN	0	0.002	-0.003	19.898	-0.027	-0.027	0.000	0.000	0.000	0.000
145	D	171	ASP	-1	-0.881	-0.942	19.813	-0.238	-0.238	0.000	0.000	0.000	0.000
146	D	172	VAL	0	-0.052	-0.021	18.979	-0.014	-0.014	0.000	0.000	0.000	0.000
147	D	173	LEU	0	0.004	-0.010	15.433	-0.053	-0.053	0.000	0.000	0.000	0.000
148	D	174	GLU	-1	-0.809	-0.892	15.429	-0.296	-0.296	0.000	0.000	0.000	0.000
149	D	175	ARG	1	0.842	0.922	16.338	0.300	0.300	0.000	0.000	0.000	0.000
150	D	176	LEU	0	0.006	0.007	12.338	-0.030	-0.030	0.000	0.000	0.000	0.000
151	D	177	VAL	0	-0.042	-0.015	10.887	-0.120	-0.120	0.000	0.000	0.000	0.000
152	D	178	ARG	1	0.815	0.922	11.839	0.232	0.232	0.000	0.000	0.000	0.000
153	D	179	ASP	-1	-0.793	-0.892	14.199	-0.390	-0.390	0.000	0.000	0.000	0.000
154	D	180	ILE	0	-0.016	0.008	10.270	-0.024	-0.024	0.000	0.000	0.000	0.000
155	D	181	PRO	0	0.014	0.014	8.476	-0.057	-0.057	0.000	0.000	0.000	0.000
156	D	182	PRO	0	-0.065	-0.034	3.864	-0.410	-0.204	0.000	-0.038	-0.168	0.000
157	D	183	PRO	0	-0.025	0.004	2.351	-1.707	-0.114	1.623	-0.808	-2.408	-0.001
158	D	184	GLU	-1	-0.934	-0.971	2.411	-6.844	-4.376	2.801	-2.347	-2.922	-0.036
159	D	185	GLY	0	0.020	-0.010	2.525	-2.384	-2.617	2.669	-0.421	-2.015	-0.006
160	D	186	ASP	-1	-0.909	-0.952	2.964	5.876	6.232	0.485	0.454	-1.296	-0.012
161	D	187	PRO	0	-0.031	-0.032	3.249	-2.302	-1.404	0.862	-0.430	-1.330	0.007
162	D	188	GLU	-1	-0.946	-0.975	5.720	0.814	0.811	-0.001	-0.017	0.022	0.000
163	D	189	GLY	0	-0.056	-0.007	8.461	-0.361	-0.361	0.000	0.000	0.000	0.000
164	D	190	PRO	0	-0.049	-0.040	10.078	-0.052	-0.052	0.000	0.000	0.000	0.000
165	D	191	LEU	0	-0.034	-0.010	9.576	-0.047	-0.047	0.000	0.000	0.000	0.000
166	D	192	GLN	0	-0.019	0.004	8.804	-0.074	-0.074	0.000	0.000	0.000	0.000
167	D	193	ALA	0	0.013	0.002	8.765	-0.228	-0.228	0.000	0.000	0.000	0.000
168	D	194	LEU	0	0.006	0.017	10.591	0.133	0.133	0.000	0.000	0.000	0.000
169	D	195	ILE	0	-0.017	0.004	12.569	-0.067	-0.067	0.000	0.000	0.000	0.000
170	D	196	ILE	0	-0.023	-0.010	11.955	0.008	0.008	0.000	0.000	0.000	0.000
171	D	197	ASP	-1	-0.810	-0.910	15.997	-0.410	-0.410	0.000	0.000	0.000	0.000
172	D	198	SER	0	-0.063	-0.043	18.963	-0.030	-0.030	0.000	0.000	0.000	0.000
173	D	199	TRP	0	0.036	0.040	19.132	0.006	0.006	0.000	0.000	0.000	0.000
174	D	200	PHE	0	-0.001	-0.007	24.835	0.008	0.008	0.000	0.000	0.000	0.000
175	D	201	ASP	-1	-0.832	-0.903	26.182	-0.232	-0.232	0.000	0.000	0.000	0.000
176	D	202	ASN	0	-0.023	-0.032	28.201	0.012	0.012	0.000	0.000	0.000	0.000
177	D	203	TYR	0	-0.110	-0.048	29.007	0.018	0.018	0.000	0.000	0.000	0.000
178	D	204	LEU	0	-0.069	-0.052	24.591	0.012	0.012	0.000	0.000	0.000	0.000
179	D	205	GLY	0	0.000	0.021	26.776	0.004	0.004	0.000	0.000	0.000	0.000
180	D	206	VAL	0	-0.003	-0.001	23.426	-0.015	-0.015	0.000	0.000	0.000	0.000
181	D	207	VAL	0	-0.053	-0.015	20.213	0.004	0.004	0.000	0.000	0.000	0.000
182	D	208	SER	0	-0.006	-0.011	17.783	0.009	0.009	0.000	0.000	0.000	0.000
183	D	209	LEU	0	0.002	-0.002	14.687	-0.011	-0.011	0.000	0.000	0.000	0.000
184	D	210	ILE	0	-0.034	-0.034	10.829	0.027	0.027	0.000	0.000	0.000	0.000
185	D	211	ARG	1	0.859	0.939	4.174	3.609	3.701	-0.001	-0.011	-0.080	0.000
186	D	212	ILE	0	-0.069	-0.024	5.855	0.224	0.224	0.000	0.000	0.000	0.000
187	D	213	LYS	1	0.884	0.943	4.786	0.811	0.904	-0.001	-0.002	-0.089	0.000
188	D	214	ASN	0	0.085	0.026	4.141	-1.169	-0.995	-0.001	-0.031	-0.142	0.000
189	D	215	GLY	0	0.027	0.043	6.050	-0.175	-0.175	0.000	0.000	0.000	0.000
190	D	216	THR	0	-0.025	-0.033	6.998	0.006	0.006	0.000	0.000	0.000	0.000
191	D	217	LEU	0	-0.043	0.000	9.370	0.004	0.004	0.000	0.000	0.000	0.000
192	D	218	ARG	1	0.967	0.968	11.160	-0.554	-0.554	0.000	0.000	0.000	0.000
193	D	219	LYS	1	1.004	0.998	14.473	0.079	0.079	0.000	0.000	0.000	0.000
194	D	220	GLY	0	-0.024	-0.015	17.819	-0.010	-0.010	0.000	0.000	0.000	0.000
195	D	221	ASP	-1	-0.817	-0.889	15.407	0.084	0.084	0.000	0.000	0.000	0.000
196	D	222	LYS	1	0.949	0.968	18.993	-0.021	-0.021	0.000	0.000	0.000	0.000
197	D	223	VAL	0	0.027	0.016	16.332	0.025	0.025	0.000	0.000	0.000	0.000
198	D	224	LYS	1	0.906	0.946	18.031	0.104	0.104	0.000	0.000	0.000	0.000
199	D	225	VAL	0	0.043	0.035	18.230	-0.030	-0.030	0.000	0.000	0.000	0.000
200	D	226	MET	0	-0.076	-0.032	16.577	0.024	0.024	0.000	0.000	0.000	0.000
201	D	227	SER	0	0.012	0.013	19.877	0.025	0.025	0.000	0.000	0.000	0.000
202	D	228	THR	0	-0.052	-0.009	22.777	0.026	0.026	0.000	0.000	0.000	0.000
203	D	229	GLY	0	0.011	-0.007	23.369	0.020	0.020	0.000	0.000	0.000	0.000
204	D	230	GLN	0	-0.020	-0.023	24.323	0.016	0.016	0.000	0.000	0.000	0.000
205	D	231	THR	0	-0.069	-0.039	22.372	-0.006	-0.006	0.000	0.000	0.000	0.000
206	D	232	TYR	0	0.022	0.013	21.946	-0.001	-0.001	0.000	0.000	0.000	0.000
207	D	233	ASN	0	-0.007	-0.013	21.701	0.014	0.014	0.000	0.000	0.000	0.000
208	D	234	ALA	0	0.024	0.018	18.025	-0.021	-0.021	0.000	0.000	0.000	0.000
209	D	235	ASP	-1	-0.927	-0.954	19.958	-0.107	-0.107	0.000	0.000	0.000	0.000
210	D	236	ARG	1	0.796	0.880	20.405	0.218	0.218	0.000	0.000	0.000	0.000
211	D	237	LEU	0	0.057	0.042	13.632	-0.016	-0.016	0.000	0.000	0.000	0.000
212	D	238	GLY	0	0.012	0.005	14.900	0.062	0.062	0.000	0.000	0.000	0.000
213	D	239	ILE	0	0.020	0.035	11.515	-0.046	-0.046	0.000	0.000	0.000	0.000
214	D	240	PHE	0	0.051	0.020	14.866	0.106	0.106	0.000	0.000	0.000	0.000
215	D	241	THR	0	-0.044	0.013	15.825	-0.051	-0.051	0.000	0.000	0.000	0.000
216	D	242	PRO	0	0.105	0.030	17.679	0.012	0.012	0.000	0.000	0.000	0.000
217	D	243	LYS	1	0.913	0.944	19.853	0.273	0.273	0.000	0.000	0.000	0.000
218	D	244	GLN	0	0.072	0.043	19.725	-0.046	-0.046	0.000	0.000	0.000	0.000
219	D	245	VAL	0	-0.047	-0.023	16.884	0.055	0.055	0.000	0.000	0.000	0.000
220	D	246	ASP	-1	-0.808	-0.898	17.784	-0.263	-0.263	0.000	0.000	0.000	0.000
221	D	247	ARG	1	0.880	0.928	12.333	0.448	0.448	0.000	0.000	0.000	0.000
222	D	248	THR	0	-0.066	-0.028	13.544	0.024	0.024	0.000	0.000	0.000	0.000
223	D	249	GLU	-1	-0.959	-1.005	10.196	0.274	0.274	0.000	0.000	0.000	0.000
224	D	250	LEU	0	0.007	0.014	9.759	-0.055	-0.055	0.000	0.000	0.000	0.000
225	D	251	LYS	1	0.952	0.986	5.193	0.379	0.379	0.000	0.000	0.000	0.000
226	D	252	CYS	0	0.002	-0.003	3.063	-2.973	-3.557	4.433	-1.020	-2.830	0.004
227	D	253	GLY	0	0.021	0.003	2.385	-6.368	-4.298	2.888	-1.967	-2.991	-0.019
228	D	254	GLU	-1	-0.899	-0.945	2.999	-0.174	-0.840	0.097	0.864	-0.295	0.000
229	D	255	VAL	0	0.037	0.004	6.627	0.188	0.188	0.000	0.000	0.000	0.000
230	D	256	GLY	0	-0.013	-0.008	9.980	0.097	0.097	0.000	0.000	0.000	0.000
231	D	257	TRP	0	-0.065	-0.007	13.185	0.029	0.029	0.000	0.000	0.000	0.000
232	D	258	LEU	0	-0.036	-0.039	15.813	0.026	0.026	0.000	0.000	0.000	0.000
233	D	259	VAL	0	0.023	0.012	17.641	0.008	0.008	0.000	0.000	0.000	0.000
234	D	260	CYS	0	-0.010	-0.004	20.890	0.022	0.022	0.000	0.000	0.000	0.000
235	D	261	ALA	0	0.012	0.023	22.666	-0.012	-0.012	0.000	0.000	0.000	0.000
236	D	262	ILE	0	-0.046	-0.038	21.526	0.019	0.019	0.000	0.000	0.000	0.000
237	D	263	LYS	1	0.907	0.944	25.985	0.118	0.118	0.000	0.000	0.000	0.000
238	D	264	ASP	-1	-0.816	-0.921	28.766	-0.180	-0.180	0.000	0.000	0.000	0.000
239	D	265	ILE	0	0.040	0.023	24.915	-0.004	-0.004	0.000	0.000	0.000	0.000
240	D	266	HIS	0	-0.007	0.011	24.842	-0.025	-0.025	0.000	0.000	0.000	0.000
241	D	267	GLY	0	-0.048	-0.023	25.571	0.001	0.001	0.000	0.000	0.000	0.000
242	D	268	ALA	0	-0.032	-0.022	20.654	0.001	0.001	0.000	0.000	0.000	0.000
243	D	269	PRO	0	-0.027	0.007	21.483	-0.024	-0.024	0.000	0.000	0.000	0.000
244	D	270	VAL	0	0.122	0.063	19.236	-0.027	-0.027	0.000	0.000	0.000	0.000
245	D	271	GLY	0	-0.017	-0.028	17.468	0.036	0.036	0.000	0.000	0.000	0.000
246	D	272	ASP	-1	-0.854	-0.902	17.089	-0.338	-0.338	0.000	0.000	0.000	0.000
247	D	273	THR	0	-0.068	-0.040	13.478	-0.072	-0.072	0.000	0.000	0.000	0.000
248	D	274	LEU	0	0.028	0.007	14.069	0.088	0.088	0.000	0.000	0.000	0.000
249	D	275	THR	0	0.037	0.002	13.281	-0.006	-0.006	0.000	0.000	0.000	0.000
250	D	276	LEU	0	0.002	-0.008	14.223	0.010	0.010	0.000	0.000	0.000	0.000
251	D	277	ALA	0	-0.005	-0.011	16.664	0.013	0.013	0.000	0.000	0.000	0.000
252	D	278	ARG	1	0.844	0.925	16.160	-0.169	-0.169	0.000	0.000	0.000	0.000
253	D	279	ASN	0	-0.021	-0.016	14.441	-0.001	-0.001	0.000	0.000	0.000	0.000
254	D	280	PRO	0	-0.025	0.014	15.779	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	281	ALA	0	0.044	0.007	13.089	0.035	0.035	0.000	0.000	0.000	0.000
256	D	282	GLU	-1	-0.965	-0.977	14.973	-0.008	-0.008	0.000	0.000	0.000	0.000
257	D	283	LYS	1	0.927	0.961	15.306	0.185	0.185	0.000	0.000	0.000	0.000
258	D	284	ALA	0	0.041	0.010	14.588	-0.028	-0.028	0.000	0.000	0.000	0.000
259	D	285	LEU	0	0.002	-0.012	9.712	0.013	0.013	0.000	0.000	0.000	0.000
260	D	286	PRO	0	0.022	0.018	13.521	0.053	0.053	0.000	0.000	0.000	0.000
261	D	287	GLY	0	0.010	-0.008	15.744	-0.067	-0.067	0.000	0.000	0.000	0.000
262	D	288	PHE	0	0.010	0.017	18.469	0.020	0.020	0.000	0.000	0.000	0.000
263	D	289	LYS	1	0.912	0.955	20.131	0.394	0.394	0.000	0.000	0.000	0.000
264	D	290	LYS	1	0.982	0.989	23.861	0.215	0.215	0.000	0.000	0.000	0.000
265	D	291	VAL	0	0.010	0.010	25.758	0.019	0.019	0.000	0.000	0.000	0.000
266	D	292	LYS	1	0.915	0.956	28.099	0.169	0.169	0.000	0.000	0.000	0.000
267	D	293	PRO	0	0.017	0.021	31.857	-0.008	-0.008	0.000	0.000	0.000	0.000
268	D	294	GLN	0	0.024	-0.002	33.593	0.016	0.016	0.000	0.000	0.000	0.000
269	D	295	VAL	0	-0.015	-0.006	35.787	0.010	0.010	0.000	0.000	0.000	0.000
270	D	296	TYR	0	-0.001	-0.008	38.062	-0.003	-0.003	0.000	0.000	0.000	0.000
271	D	297	ALA	0	0.022	0.010	41.466	0.003	0.003	0.000	0.000	0.000	0.000
272	D	298	GLY	0	-0.013	0.006	43.925	-0.002	-0.002	0.000	0.000	0.000	0.000
273	D	299	LEU	0	0.019	0.009	42.389	0.001	0.001	0.000	0.000	0.000	0.000
274	D	300	PHE	0	-0.021	-0.021	46.711	0.002	0.002	0.000	0.000	0.000	0.000
275	D	301	PRO	0	0.057	0.033	49.510	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	302	VAL	0	-0.017	0.005	51.230	0.004	0.004	0.000	0.000	0.000	0.000
277	D	303	SER	0	0.000	0.004	53.943	0.005	0.005	0.000	0.000	0.000	0.000
278	D	304	SER	0	0.009	-0.018	53.889	-0.002	-0.002	0.000	0.000	0.000	0.000
279	D	305	ASP	-1	-0.956	-0.973	54.027	-0.072	-0.072	0.000	0.000	0.000	0.000
280	D	306	ASP	-1	-0.888	-0.938	50.030	-0.092	-0.092	0.000	0.000	0.000	0.000
281	D	307	TYR	0	-0.072	-0.035	48.476	-0.005	-0.005	0.000	0.000	0.000	0.000
282	D	308	GLU	-1	-0.943	-0.981	47.964	-0.086	-0.086	0.000	0.000	0.000	0.000
283	D	309	ALA	0	0.055	0.030	46.260	-0.004	-0.004	0.000	0.000	0.000	0.000
284	D	310	PHE	0	0.032	0.012	43.559	-0.006	-0.006	0.000	0.000	0.000	0.000
285	D	311	ARG	1	0.926	0.958	43.475	0.089	0.089	0.000	0.000	0.000	0.000
286	D	312	ASP	-1	-0.961	-0.982	42.254	-0.112	-0.112	0.000	0.000	0.000	0.000
287	D	313	ALA	0	-0.054	-0.013	40.581	-0.007	-0.007	0.000	0.000	0.000	0.000
288	D	314	LEU	0	-0.008	0.000	38.890	-0.010	-0.010	0.000	0.000	0.000	0.000
289	D	315	GLY	0	0.016	0.009	37.416	-0.009	-0.009	0.000	0.000	0.000	0.000
290	D	316	LYS	1	0.914	0.944	36.275	0.122	0.122	0.000	0.000	0.000	0.000
291	D	317	LEU	0	-0.008	-0.003	34.514	-0.011	-0.011	0.000	0.000	0.000	0.000
292	D	318	SER	0	0.009	0.007	32.874	-0.019	-0.019	0.000	0.000	0.000	0.000
293	D	319	LEU	0	-0.084	-0.027	31.607	-0.007	-0.007	0.000	0.000	0.000	0.000
294	D	320	ASN	0	-0.020	-0.038	28.324	-0.031	-0.031	0.000	0.000	0.000	0.000
295	D	321	ASP	-1	-0.789	-0.875	28.119	-0.260	-0.260	0.000	0.000	0.000	0.000
296	D	322	ALA	0	0.013	-0.001	26.386	0.013	0.013	0.000	0.000	0.000	0.000
297	D	323	SER	0	-0.087	-0.047	28.431	0.009	0.009	0.000	0.000	0.000	0.000
298	D	324	LEU	0	-0.009	0.016	30.516	0.011	0.011	0.000	0.000	0.000	0.000
299	D	325	PHE	0	-0.045	-0.007	33.899	0.005	0.005	0.000	0.000	0.000	0.000
300	D	326	TYR	0	0.022	0.000	36.461	0.003	0.003	0.000	0.000	0.000	0.000
301	D	327	GLU	-1	-0.861	-0.920	39.882	-0.112	-0.112	0.000	0.000	0.000	0.000
302	D	328	PRO	0	-0.036	-0.013	42.852	0.001	0.001	0.000	0.000	0.000	0.000
303	D	329	GLU	-1	-0.869	-0.958	46.392	-0.098	-0.098	0.000	0.000	0.000	0.000
304	D	330	SER	0	-0.012	0.002	49.187	0.000	0.000	0.000	0.000	0.000	0.000
305	D	331	SER	0	-0.051	-0.014	52.849	0.000	0.000	0.000	0.000	0.000	0.000
306	D	332	SER	0	0.014	-0.003	55.503	0.000	0.000	0.000	0.000	0.000	0.000
307	D	333	ALA	0	-0.063	-0.039	58.522	0.001	0.001	0.000	0.000	0.000	0.000
308	D	334	LEU	0	0.002	-0.001	52.649	0.001	0.001	0.000	0.000	0.000	0.000
309	D	335	GLY	0	0.045	0.046	54.920	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	336	PHE	0	-0.020	-0.028	51.803	-0.001	-0.001	0.000	0.000	0.000	0.000
311	D	337	GLY	0	0.036	-0.004	48.959	-0.001	-0.001	0.000	0.000	0.000	0.000
312	D	338	PHE	0	-0.029	-0.014	43.757	0.001	0.001	0.000	0.000	0.000	0.000
313	D	339	ARG	1	0.876	0.949	41.654	0.118	0.118	0.000	0.000	0.000	0.000
314	D	340	CYS	0	-0.043	-0.028	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
315	D	341	GLY	0	-0.013	-0.021	37.905	0.004	0.004	0.000	0.000	0.000	0.000
316	D	342	PHE	0	0.023	0.002	35.088	-0.004	-0.004	0.000	0.000	0.000	0.000
317	D	343	LEU	0	-0.015	-0.016	29.157	0.006	0.006	0.000	0.000	0.000	0.000
318	D	344	GLY	0	0.044	0.012	32.956	0.001	0.001	0.000	0.000	0.000	0.000
319	D	345	LEU	0	-0.020	0.003	35.538	0.003	0.003	0.000	0.000	0.000	0.000
320	D	346	LEU	0	0.059	0.035	32.359	0.006	0.006	0.000	0.000	0.000	0.000
321	D	347	HIS	0	0.004	0.013	32.051	0.004	0.004	0.000	0.000	0.000	0.000
322	D	348	MET	0	-0.023	-0.015	34.287	0.007	0.007	0.000	0.000	0.000	0.000
323	D	349	GLU	-1	-0.962	-1.005	37.845	-0.159	-0.159	0.000	0.000	0.000	0.000
324	D	350	ILE	0	0.000	0.017	32.520	0.004	0.004	0.000	0.000	0.000	0.000
325	D	351	ILE	0	-0.022	-0.010	34.496	0.006	0.006	0.000	0.000	0.000	0.000
326	D	352	GLN	0	0.000	-0.019	37.628	0.013	0.013	0.000	0.000	0.000	0.000
327	D	353	GLU	-1	-0.817	-0.883	39.205	-0.163	-0.163	0.000	0.000	0.000	0.000
328	D	354	ARG	1	0.870	0.917	33.530	0.202	0.202	0.000	0.000	0.000	0.000
329	D	355	LEU	0	-0.075	-0.064	39.330	0.005	0.005	0.000	0.000	0.000	0.000
330	D	356	GLU	-1	-0.932	-0.948	42.051	-0.123	-0.123	0.000	0.000	0.000	0.000
331	D	357	ARG	1	0.829	0.904	39.001	0.163	0.163	0.000	0.000	0.000	0.000
332	D	358	GLU	-1	-0.929	-0.947	36.944	-0.178	-0.178	0.000	0.000	0.000	0.000
333	D	359	TYR	0	-0.097	-0.066	37.334	0.005	0.005	0.000	0.000	0.000	0.000
334	D	360	ASP	-1	-0.971	-0.960	43.788	-0.098	-0.098	0.000	0.000	0.000	0.000
335	D	361	LEU	0	-0.014	0.005	44.531	0.005	0.005	0.000	0.000	0.000	0.000
336	D	362	ASP	-1	-0.862	-0.916	47.487	-0.101	-0.101	0.000	0.000	0.000	0.000
337	D	363	LEU	0	-0.050	-0.045	45.389	0.003	0.003	0.000	0.000	0.000	0.000
338	D	364	ILE	0	-0.046	-0.019	49.349	0.000	0.000	0.000	0.000	0.000	0.000
339	D	365	THR	0	0.029	0.015	45.322	-0.001	-0.001	0.000	0.000	0.000	0.000
340	D	366	THR	0	-0.053	-0.018	47.824	0.002	0.002	0.000	0.000	0.000	0.000
341	D	367	ALA	0	-0.064	-0.043	47.259	-0.003	-0.003	0.000	0.000	0.000	0.000
342	D	368	PRO	0	0.051	0.041	42.857	0.002	0.002	0.000	0.000	0.000	0.000
343	D	369	THR	0	-0.023	-0.012	44.146	0.004	0.004	0.000	0.000	0.000	0.000
344	D	370	VAL	0	0.008	0.004	40.143	-0.006	-0.006	0.000	0.000	0.000	0.000
345	D	371	VAL	0	0.003	0.010	37.727	0.007	0.007	0.000	0.000	0.000	0.000
346	D	372	TYR	0	0.008	-0.010	40.309	-0.003	-0.003	0.000	0.000	0.000	0.000
347	D	373	GLU	-1	-0.796	-0.865	39.159	-0.125	-0.125	0.000	0.000	0.000	0.000
348	D	374	VAL	0	-0.024	-0.019	42.309	0.004	0.004	0.000	0.000	0.000	0.000
349	D	375	GLU	-1	-0.848	-0.912	45.040	-0.086	-0.086	0.000	0.000	0.000	0.000
350	D	376	THR	0	0.011	0.000	47.134	0.003	0.003	0.000	0.000	0.000	0.000
351	D	377	THR	0	-0.072	-0.045	49.856	0.001	0.001	0.000	0.000	0.000	0.000
352	D	378	SER	0	-0.061	-0.018	50.376	0.003	0.003	0.000	0.000	0.000	0.000
353	D	379	ARG	1	0.903	0.931	47.624	0.069	0.069	0.000	0.000	0.000	0.000
354	D	380	GLU	-1	-0.946	-0.961	44.871	-0.075	-0.075	0.000	0.000	0.000	0.000
355	D	381	VAL	0	0.010	0.004	40.265	0.000	0.000	0.000	0.000	0.000	0.000
356	D	382	ILE	0	-0.028	-0.003	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
357	D	383	TYR	0	-0.048	-0.053	37.785	-0.001	-0.001	0.000	0.000	0.000	0.000
358	D	384	VAL	0	-0.051	-0.023	41.623	0.002	0.002	0.000	0.000	0.000	0.000
359	D	385	ASP	-1	-0.862	-0.919	40.420	-0.135	-0.135	0.000	0.000	0.000	0.000
360	D	386	SER	0	0.037	0.009	43.079	-0.001	-0.001	0.000	0.000	0.000	0.000
361	D	387	PRO	0	0.074	0.025	46.546	0.004	0.004	0.000	0.000	0.000	0.000
362	D	388	SER	0	-0.005	-0.013	49.354	0.002	0.002	0.000	0.000	0.000	0.000
363	D	389	LYS	1	0.909	0.958	44.894	0.104	0.104	0.000	0.000	0.000	0.000
364	D	390	LEU	0	-0.040	-0.007	48.314	0.000	0.000	0.000	0.000	0.000	0.000
365	D	391	PRO	0	0.007	0.008	49.148	0.004	0.004	0.000	0.000	0.000	0.000
366	D	392	ALA	0	-0.008	-0.010	52.068	0.000	0.000	0.000	0.000	0.000	0.000
367	D	393	VAL	0	0.070	0.016	54.987	0.000	0.000	0.000	0.000	0.000	0.000
368	D	394	ASN	0	-0.048	-0.023	56.328	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	395	ASN	0	-0.031	-0.029	53.956	0.003	0.003	0.000	0.000	0.000	0.000
370	D	396	ILE	0	0.015	0.036	50.328	-0.002	-0.002	0.000	0.000	0.000	0.000
371	D	397	TYR	0	-0.013	0.006	49.325	0.004	0.004	0.000	0.000	0.000	0.000
372	D	398	GLU	-1	-0.873	-0.939	46.506	-0.089	-0.089	0.000	0.000	0.000	0.000
373	D	399	LEU	0	-0.020	0.007	46.590	-0.002	-0.002	0.000	0.000	0.000	0.000
374	D	400	ARG	1	0.780	0.837	42.001	0.103	0.103	0.000	0.000	0.000	0.000
375	D	401	GLU	-1	-0.778	-0.877	43.536	-0.116	-0.116	0.000	0.000	0.000	0.000
376	D	402	PRO	0	0.009	0.016	39.125	-0.001	-0.001	0.000	0.000	0.000	0.000
377	D	403	ILE	0	-0.031	-0.007	39.301	0.003	0.003	0.000	0.000	0.000	0.000
378	D	404	ALA	0	0.031	-0.003	36.755	-0.008	-0.008	0.000	0.000	0.000	0.000
379	D	405	GLU	-1	-0.839	-0.905	32.884	-0.198	-0.198	0.000	0.000	0.000	0.000
380	D	406	CYS	0	-0.038	-0.027	35.288	-0.010	-0.010	0.000	0.000	0.000	0.000
381	D	407	HIS	0	0.043	0.033	31.797	0.021	0.021	0.000	0.000	0.000	0.000
382	D	408	MET	0	-0.029	-0.039	35.541	0.000	0.000	0.000	0.000	0.000	0.000
383	D	409	LEU	0	0.004	0.014	34.348	0.005	0.005	0.000	0.000	0.000	0.000
384	D	410	LEU	0	0.009	0.007	37.971	0.003	0.003	0.000	0.000	0.000	0.000
385	D	411	PRO	0	0.058	0.042	41.412	0.003	0.003	0.000	0.000	0.000	0.000
386	D	412	GLN	0	0.020	-0.009	43.783	0.001	0.001	0.000	0.000	0.000	0.000
387	D	413	ALA	0	-0.052	-0.025	46.400	0.004	0.004	0.000	0.000	0.000	0.000
388	D	414	TYR	0	0.020	0.010	46.145	0.007	0.007	0.000	0.000	0.000	0.000
389	D	415	LEU	0	0.041	0.029	45.899	0.001	0.001	0.000	0.000	0.000	0.000
390	D	416	GLY	0	-0.002	-0.002	47.397	0.000	0.000	0.000	0.000	0.000	0.000
391	D	417	ASN	0	-0.012	-0.020	50.441	0.004	0.004	0.000	0.000	0.000	0.000
392	D	418	VAL	0	0.011	0.013	44.148	0.000	0.000	0.000	0.000	0.000	0.000
393	D	419	ILE	0	0.027	0.014	45.856	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	420	THR	0	-0.038	-0.014	47.837	0.003	0.003	0.000	0.000	0.000	0.000
395	D	421	LEU	0	0.004	0.007	46.770	0.003	0.003	0.000	0.000	0.000	0.000
396	D	422	CYS	0	-0.026	-0.008	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
397	D	423	VAL	0	-0.006	0.008	46.959	0.000	0.000	0.000	0.000	0.000	0.000
398	D	424	GLU	-1	-0.990	-0.982	49.713	-0.094	-0.094	0.000	0.000	0.000	0.000
399	D	425	LYS	1	0.876	0.945	46.977	0.116	0.116	0.000	0.000	0.000	0.000
400	D	426	ARG	1	0.799	0.870	47.090	0.103	0.103	0.000	0.000	0.000	0.000
401	D	427	GLY	0	0.004	0.013	45.248	-0.002	-0.002	0.000	0.000	0.000	0.000
402	D	428	VAL	0	-0.012	-0.019	44.139	0.006	0.006	0.000	0.000	0.000	0.000
403	D	429	GLN	0	-0.041	-0.021	43.204	-0.007	-0.007	0.000	0.000	0.000	0.000
404	D	430	THR	0	-0.018	-0.007	37.916	0.008	0.008	0.000	0.000	0.000	0.000
405	D	431	ASN	0	-0.011	0.003	36.441	0.008	0.008	0.000	0.000	0.000	0.000
406	D	432	MET	0	-0.037	-0.021	40.211	0.001	0.001	0.000	0.000	0.000	0.000
407	D	433	VAL	0	0.042	0.031	36.614	0.004	0.004	0.000	0.000	0.000	0.000
408	D	434	TYR	0	-0.024	-0.010	39.602	0.000	0.000	0.000	0.000	0.000	0.000
409	D	435	HIS	1	0.943	0.976	35.048	0.176	0.176	0.000	0.000	0.000	0.000
410	D	436	GLY	0	0.075	0.048	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
411	D	437	ASN	0	-0.069	-0.045	42.034	0.002	0.002	0.000	0.000	0.000	0.000
412	D	438	GLN	0	0.018	0.008	37.761	0.000	0.000	0.000	0.000	0.000	0.000
413	D	439	VAL	0	-0.035	-0.026	39.830	-0.002	-0.002	0.000	0.000	0.000	0.000
414	D	440	ALA	0	0.024	0.001	36.384	-0.004	-0.004	0.000	0.000	0.000	0.000
415	D	441	LEU	0	-0.035	-0.021	38.307	0.005	0.005	0.000	0.000	0.000	0.000
416	D	442	THR	0	0.030	0.035	36.158	-0.006	-0.006	0.000	0.000	0.000	0.000
417	D	443	TYR	0	0.030	0.007	38.613	0.011	0.011	0.000	0.000	0.000	0.000
418	D	444	GLU	-1	-0.860	-0.935	38.614	-0.154	-0.154	0.000	0.000	0.000	0.000
419	D	445	ILE	0	0.013	-0.007	40.555	0.010	0.010	0.000	0.000	0.000	0.000
420	D	446	PRO	0	-0.004	0.010	41.047	-0.007	-0.007	0.000	0.000	0.000	0.000
421	D	447	MET	0	0.026	0.015	35.889	0.001	0.001	0.000	0.000	0.000	0.000
422	D	448	ALA	0	-0.009	-0.016	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
423	D	449	GLU	-1	-0.893	-0.959	43.994	-0.106	-0.106	0.000	0.000	0.000	0.000
424	D	450	VAL	0	-0.047	-0.017	38.977	0.001	0.001	0.000	0.000	0.000	0.000
425	D	451	VAL	0	0.028	-0.002	39.580	-0.002	-0.002	0.000	0.000	0.000	0.000
426	D	452	LEU	0	-0.042	-0.013	42.119	0.003	0.003	0.000	0.000	0.000	0.000
427	D	453	ASP	-1	-0.845	-0.931	44.868	-0.134	-0.134	0.000	0.000	0.000	0.000
428	D	454	PHE	0	-0.044	-0.016	41.208	0.008	0.008	0.000	0.000	0.000	0.000
429	D	455	PHE	0	0.060	0.017	38.437	0.000	0.000	0.000	0.000	0.000	0.000
430	D	456	ASP	-1	-0.803	-0.881	42.384	-0.141	-0.141	0.000	0.000	0.000	0.000
431	D	457	ARG	1	0.856	0.917	45.085	0.109	0.109	0.000	0.000	0.000	0.000
432	D	458	LEU	0	0.035	0.014	41.156	0.006	0.006	0.000	0.000	0.000	0.000
433	D	459	LYS	1	0.988	1.005	39.711	0.172	0.172	0.000	0.000	0.000	0.000
434	D	460	SER	0	-0.061	-0.033	44.643	0.004	0.004	0.000	0.000	0.000	0.000
435	D	461	THR	0	-0.045	-0.021	47.790	0.005	0.005	0.000	0.000	0.000	0.000
436	D	462	SER	0	-0.031	-0.015	44.807	0.001	0.001	0.000	0.000	0.000	0.000
437	D	463	ARG	1	0.911	0.941	46.795	0.102	0.102	0.000	0.000	0.000	0.000
438	D	464	GLY	0	-0.017	-0.003	43.702	0.000	0.000	0.000	0.000	0.000	0.000
439	D	465	TYR	0	-0.030	-0.030	41.796	-0.005	-0.005	0.000	0.000	0.000	0.000
440	D	466	ALA	0	-0.015	-0.007	40.721	-0.005	-0.005	0.000	0.000	0.000	0.000
441	D	467	SER	0	-0.048	-0.007	35.621	0.000	0.000	0.000	0.000	0.000	0.000
442	D	468	LEU	0	0.021	-0.001	36.711	0.000	0.000	0.000	0.000	0.000	0.000
443	D	469	ASP	-1	-0.845	-0.924	30.847	-0.282	-0.282	0.000	0.000	0.000	0.000
444	D	470	TYR	0	-0.011	-0.014	33.481	0.011	0.011	0.000	0.000	0.000	0.000
445	D	471	ASN	0	0.021	0.023	30.496	-0.018	-0.018	0.000	0.000	0.000	0.000
446	D	472	PHE	0	-0.020	-0.023	32.170	0.016	0.016	0.000	0.000	0.000	0.000
447	D	473	LYS	1	0.829	0.925	32.506	0.179	0.179	0.000	0.000	0.000	0.000
448	D	474	ARG	1	0.875	0.932	34.597	0.136	0.136	0.000	0.000	0.000	0.000
449	D	475	PHE	0	0.050	0.031	36.569	0.001	0.001	0.000	0.000	0.000	0.000
450	D	476	GLN	0	-0.020	-0.031	39.998	-0.001	-0.001	0.000	0.000	0.000	0.000
451	D	477	ALA	0	0.011	0.019	43.361	0.000	0.000	0.000	0.000	0.000	0.000
452	D	478	SER	0	-0.011	-0.006	46.896	0.002	0.002	0.000	0.000	0.000	0.000
453	D	479	ASP	-1	-0.858	-0.914	49.202	-0.074	-0.074	0.000	0.000	0.000	0.000
454	D	480	MET	0	-0.050	-0.003	47.776	0.000	0.000	0.000	0.000	0.000	0.000
455	D	481	VAL	0	-0.031	-0.026	51.562	0.003	0.003	0.000	0.000	0.000	0.000
456	D	482	ARG	1	0.933	0.975	52.225	0.075	0.075	0.000	0.000	0.000	0.000
457	D	483	VAL	0	-0.026	-0.014	54.038	0.004	0.004	0.000	0.000	0.000	0.000
458	D	484	ASP	-1	-0.893	-0.952	55.065	-0.077	-0.077	0.000	0.000	0.000	0.000
459	D	485	VAL	0	0.028	0.013	55.835	0.002	0.002	0.000	0.000	0.000	0.000
460	D	486	LEU	0	-0.031	-0.008	58.458	0.000	0.000	0.000	0.000	0.000	0.000
461	D	487	ILE	0	0.006	-0.007	59.524	0.001	0.001	0.000	0.000	0.000	0.000
462	D	488	ASN	0	0.012	-0.003	62.839	0.001	0.001	0.000	0.000	0.000	0.000
463	D	489	GLY	0	-0.050	-0.021	65.717	0.001	0.001	0.000	0.000	0.000	0.000
464	D	490	GLU	-1	-0.903	-0.947	61.129	-0.060	-0.060	0.000	0.000	0.000	0.000
465	D	491	ARG	1	0.919	0.950	57.361	0.067	0.067	0.000	0.000	0.000	0.000
466	D	492	VAL	0	0.009	0.006	54.792	-0.001	-0.001	0.000	0.000	0.000	0.000
467	D	493	ASP	-1	-0.899	-0.951	52.379	-0.079	-0.079	0.000	0.000	0.000	0.000
468	D	494	ALA	0	0.023	0.022	50.102	-0.002	-0.002	0.000	0.000	0.000	0.000
469	D	495	LEU	0	-0.029	-0.029	50.354	-0.003	-0.003	0.000	0.000	0.000	0.000
470	D	496	ALA	0	-0.051	-0.010	52.299	0.001	0.001	0.000	0.000	0.000	0.000
471	D	497	LEU	0	0.016	0.009	50.099	-0.004	-0.004	0.000	0.000	0.000	0.000
472	D	498	ILE	0	-0.011	-0.012	47.028	0.005	0.005	0.000	0.000	0.000	0.000
473	D	499	THR	0	-0.001	0.004	49.250	-0.003	-0.003	0.000	0.000	0.000	0.000
474	D	500	HIS	0	0.109	0.047	50.699	0.003	0.003	0.000	0.000	0.000	0.000
475	D	501	ARG	1	0.911	0.939	52.403	0.073	0.073	0.000	0.000	0.000	0.000
476	D	502	ASP	-1	-0.888	-0.913	55.505	-0.075	-0.075	0.000	0.000	0.000	0.000
477	D	503	ASN	0	-0.036	-0.015	55.133	0.003	0.003	0.000	0.000	0.000	0.000
478	D	504	SER	0	-0.030	-0.032	55.845	-0.001	-0.001	0.000	0.000	0.000	0.000
479	D	505	GLN	0	0.016	0.000	56.763	0.000	0.000	0.000	0.000	0.000	0.000
480	D	506	ASN	0	-0.055	-0.037	56.966	0.001	0.001	0.000	0.000	0.000	0.000
481	D	507	ARG	1	1.002	0.986	50.807	0.096	0.096	0.000	0.000	0.000	0.000
482	D	508	GLY	0	0.026	0.033	55.943	-0.001	-0.001	0.000	0.000	0.000	0.000
483	D	509	ARG	1	0.927	0.958	58.604	0.074	0.074	0.000	0.000	0.000	0.000
484	D	510	GLU	-1	-0.956	-0.985	54.626	-0.089	-0.089	0.000	0.000	0.000	0.000
485	D	511	LEU	0	0.015	0.024	54.548	0.000	0.000	0.000	0.000	0.000	0.000
486	D	512	VAL	0	-0.014	-0.026	56.787	0.001	0.001	0.000	0.000	0.000	0.000
487	D	513	GLU	-1	-0.933	-0.976	59.674	-0.067	-0.067	0.000	0.000	0.000	0.000
488	D	514	LYS	1	1.018	1.025	50.154	0.103	0.103	0.000	0.000	0.000	0.000
489	D	515	MET	0	-0.003	0.000	56.447	-0.001	-0.001	0.000	0.000	0.000	0.000
490	D	516	LYS	1	0.793	0.885	58.615	0.068	0.068	0.000	0.000	0.000	0.000
491	D	517	ASP	-1	-0.929	-0.942	58.069	-0.077	-0.077	0.000	0.000	0.000	0.000
492	D	518	LEU	0	-0.041	-0.015	54.095	0.000	0.000	0.000	0.000	0.000	0.000
493	D	519	ILE	0	-0.039	-0.002	58.293	0.001	0.001	0.000	0.000	0.000	0.000
494	D	520	PRO	0	0.052	0.038	61.571	0.002	0.002	0.000	0.000	0.000	0.000
495	D	521	ARG	1	0.816	0.888	64.396	0.055	0.055	0.000	0.000	0.000	0.000
496	D	522	GLN	0	0.046	0.011	64.168	-0.001	-0.001	0.000	0.000	0.000	0.000
497	D	523	GLN	0	-0.023	-0.008	68.804	0.003	0.003	0.000	0.000	0.000	0.000
498	D	524	PHE	0	0.027	0.006	69.975	0.002	0.002	0.000	0.000	0.000	0.000
499	D	525	ASP	-1	-0.874	-0.938	69.896	-0.051	-0.051	0.000	0.000	0.000	0.000
500	D	526	ILE	0	0.000	0.017	64.263	0.000	0.000	0.000	0.000	0.000	0.000
501	D	527	ALA	0	-0.081	-0.042	67.315	0.000	0.000	0.000	0.000	0.000	0.000
502	D	528	ILE	0	0.074	0.044	61.194	0.000	0.000	0.000	0.000	0.000	0.000
503	D	529	GLN	0	-0.026	-0.042	62.879	0.002	0.002	0.000	0.000	0.000	0.000
504	D	530	ALA	0	0.049	0.031	59.427	-0.002	-0.002	0.000	0.000	0.000	0.000
505	D	531	ALA	0	-0.006	-0.012	60.235	0.002	0.002	0.000	0.000	0.000	0.000
506	D	532	ILE	0	0.075	0.044	58.048	-0.003	-0.003	0.000	0.000	0.000	0.000
507	D	533	GLY	0	-0.002	0.004	59.824	0.002	0.002	0.000	0.000	0.000	0.000
508	D	534	THR	0	-0.040	-0.041	61.494	-0.001	-0.001	0.000	0.000	0.000	0.000
509	D	535	HIS	0	-0.008	0.004	64.327	0.001	0.001	0.000	0.000	0.000	0.000
510	D	536	ILE	0	-0.027	-0.010	63.923	-0.002	-0.002	0.000	0.000	0.000	0.000
511	D	537	ILE	0	-0.023	-0.006	59.573	0.001	0.001	0.000	0.000	0.000	0.000
512	D	538	ALA	0	0.022	0.025	62.133	0.000	0.000	0.000	0.000	0.000	0.000
513	D	539	ARG	1	0.921	0.963	64.135	0.054	0.054	0.000	0.000	0.000	0.000
514	D	540	SER	0	0.016	0.008	65.300	0.001	0.001	0.000	0.000	0.000	0.000
515	D	541	THR	0	-0.074	-0.021	66.396	0.000	0.000	0.000	0.000	0.000	0.000
516	D	542	VAL	0	0.053	0.033	64.904	0.001	0.001	0.000	0.000	0.000	0.000
517	D	543	LYS	1	0.914	0.953	68.269	0.052	0.052	0.000	0.000	0.000	0.000
518	D	544	GLN	0	0.087	0.060	71.076	-0.001	-0.001	0.000	0.000	0.000	0.000
519	D	545	LEU	0	-0.053	-0.036	70.383	0.001	0.001	0.000	0.000	0.000	0.000
520	D	546	ARG	1	0.918	0.960	73.593	0.046	0.046	0.000	0.000	0.000	0.000
521	D	547	LYS	1	1.026	0.992	76.098	0.038	0.038	0.000	0.000	0.000	0.000
522	D	548	ASN	0	-0.006	-0.019	76.921	0.000	0.000	0.000	0.000	0.000	0.000
523	D	549	VAL	0	-0.053	0.005	72.606	0.000	0.000	0.000	0.000	0.000	0.000
524	D	550	LEU	0	0.065	0.033	69.518	0.000	0.000	0.000	0.000	0.000	0.000
525	D	551	ALA	0	0.025	0.007	66.457	0.000	0.000	0.000	0.000	0.000	0.000
526	D	552	LYS	1	0.872	0.930	65.694	0.055	0.055	0.000	0.000	0.000	0.000
527	D	553	CYS	0	0.038	0.003	60.864	0.000	0.000	0.000	0.000	0.000	0.000
528	D	554	TYR	0	-0.013	0.017	60.668	0.002	0.002	0.000	0.000	0.000	0.000
529	D	555	GLY	0	0.064	0.044	56.974	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)